4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide

C12H12ClN3O3 — CID 60651857

IUPAC4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide
SMILESO=C(CCCCl)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C12H12ClN3O3/c13-6-2-5-9(17)14-8-4-1-3-7-10(8)12(19)16-15-11(7)18/h1,3-4H,2,5-6H2,(H,14,17)(H,15,18)(H,16,19)
InChIKeyMWTXVHMPDZRQKQ-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.17
Rot. Bonds4

About 4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide

4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide (PubChem CID 60651857) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide.

Molecular Properties

Compound Name4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide
PubChem CID60651857
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide
SMILESO=C(CCCCl)Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C12H12ClN3O3/c13-6-2-5-9(17)14-8-4-1-3-7-10(8)12(19)16-15-11(7)18/h1,3-4H,2,5-6H2,(H,14,17)(H,15,18)(H,16,19)
InChIKeyMWTXVHMPDZRQKQ-UHFFFAOYSA-N
XLogP1.17
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide
CID 24709508
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-oxobutanamide
CID 21449705
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-phenoxypropanamide
CID 110734418
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-naphthalen-1-ylurea
CID 27190754
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-(4-fluorophenoxy)acetamide
CID 110734458
4-chloro-N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]benzamide
CID 48735941
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-(2-methoxyphenoxy)acetamide
CID 110734424
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 48735974
5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione
CID 11521306
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107020639
2-(1-aminocyclobutyl)-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)acetamide
CID 79842932
4-chloro-N-(1H-indazol-4-yl)butanamide
CID 63307555

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide?
The IUPAC name of 4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide (CID 60651857) is 4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide.
What is the SMILES notation for 4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide?
The canonical SMILES for 4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide is O=C(CCCCl)Nc1cccc2c(=O)[nH][nH]c(=O)c12.
What is the InChIKey of 4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide?
The InChIKey is MWTXVHMPDZRQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c13-6-2-5-9(17)14-8-4-1-3-7-10(8)12(19)16-15-11(7)18/h1,3-4H,2,5-6H2,(H,14,17)(H,15,18)(H,16,19).
What are the key properties of 4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide?
4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide has a molecular weight of 281.70 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)butanamide is sourced from PubChem (CID 60651857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).